6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid

C38H60N2O6 — CID 57152318

About 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid

6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57152318) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
• PubChem CID: 57152318
• Molecular Formula: C38H60N2O6
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.45
• IUPAC Name: 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
• SMILES: CCCCCCCCCCC(C(=O)c1cc[nH]c1CCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)C
• InChI: InChI=1S/C38H60N2O6/c1-8-9-10-11-12-13-14-15-18-28(26(2)3)34(43)29-20-22-39-31(29)19-16-17-27(24-32(41)42)33-30(21-23-40-33)35(44)36-37(4,5)25-45-38(6,7)46-36/h20-23,26-28,36,39-40H,8-19,24-25H2,1-7H3,(H,41,42)
• InChIKey: WSIYSHLNJNPDHF-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 121.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?

The IUPAC name of 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57152318) is 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?

The canonical SMILES for 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCCCC(C(=O)c1cc[nH]c1CCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)C.

What is the InChIKey of 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?

The InChIKey is WSIYSHLNJNPDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-8-9-10-11-12-13-14-15-18-28(26(2)3)34(43)29-20-22-39-31(29)19-16-17-27(24-32(41)42)33-30(21-23-40-33)35(44)36-37(4,5)25-45-38(6,7)46-36/h20-23,26-28,36,39-40H,8-19,24-25H2,1-7H3,(H,41,42).

What are the key properties of 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?

6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 640.91 g/mol, XLogP of 9.27, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-propan-2-yldodecanoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57152318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).